Table 1. Summary of data processing and refinement statistics.
Values in parentheses are for the highest resolution shell. Rmerge=ΣhklΣi|Ii(hkl)−<I(hkl)>|ΣhklΣiIi(hkl).
| Parameter | XylC–Tris (PDB code 3VST) | XylC–xylobiose (PDB code 3VSU) | XylC–xylose (PDB code 3VSV) |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 1.00 | 1.00 | 1.00 |
| Resolution (Å) | 25–1.75 (1.81–1.75) | 25–2.05 (2.12–2.05) | 25–1.48 (1.53–1.48) |
| Space group | P21 | ||
| Unit cell | |||
| a/b/c (Å) | 88.64/202.24/99.92 | 88.68/202.31/100.40 | 88.78/201.95/100.11 |
| β (o) | 99.186 | 99.141 | 99.177 |
| Number of reflections | |||
| Measured | 1471142 (145181) | 902385 (68612) | 2097975 (200889) |
| Unique | 346368 (34567) | 212277 (19059) | 574432 (57397) |
| Completeness (%) | 99.8 (99.9) | 98.2 (88.4) | 100.0 (100.0) |
| Rmerge (%) | 6.2 (37.5) | 14.0 (49.0) | 7.1 (49.6) |
| Mean I/σ(I) | 19.1 (2.5) | 8.5 (1.6) | 20.9 (3.3) |
| Multiplicity | 4.2 (4.2) | 4.3 (3.6) | 3.7 (3.5) |
| Refinement | |||
| Number of reflections used | 332107 (30562) | 197345 (14891) | 548128 (49577) |
| Rwork (%) | 15.1 (21.6) | 15.3 (24.0) | 15.0 (21.7) |
| Rfree (%) | 17.6 (23.7) | 19.4 (27.6) | 16.8 (22.8) |
| Geometry deviations | |||
| Bond lengths (Å) | 0.015 | 0.015 | 0.015 |
| Bond angles (o) | 1.77 | 1.78 | 1.74 |
| Number of atoms/mean B-values (Å2) | |||
| Protein atoms | 20588/16.6 | 20588/17.3 | 20588/13.7 |
| Tris atoms | 32/13.6 | – | – |
| Xylose atoms | – | – | 350/34.1 |
| Xylobiose atoms | – | 76/38.3 | – |
| Water molecules | 3164/32.9 | 2518/32.8 | 3614/34.0 |
| Ramachandran plot (%) | |||
| Most favoured | 86.9 | 86.2 | 87.4 |
| Additionally allowed | 12.7 | 13.4 | 12.3 |
| Disallowed | 0.4 | 0.4 | 0.4 |